CCCBDB calculation results Page

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (Cs)

Jump to S1C2

Vibrational Frequencies calculated at wB97X-D/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/Def2TZVPP

	hartrees
Energy at 0K	-207.973550
Energy at 298.15K	-207.976910
HF Energy	-207.973550
Nuclear repulsion energy	102.638037

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3911	3736	53.44	57.25	0.21	0.35
2	A	3131	2990	2.37	73.91	0.39	0.56
3	A	3048	2911	19.86	118.34	0.11	0.20
4	A	2392	2285	0.51	65.70	0.19	0.32
5	A	1494	1427	4.79	8.41	0.64	0.78
6	A	1423	1360	43.18	3.51	0.75	0.86
7	A	1382	1320	2.99	3.14	0.73	0.85
8	A	1238	1182	15.21	2.65	0.45	0.62
9	A	1116	1066	109.27	5.23	0.30	0.46
10	A	997	953	22.70	0.49	0.36	0.53
11	A	905	864	14.72	2.36	0.08	0.15
12	A	594	568	1.17	1.95	0.20	0.33
13	A	383	366	28.66	1.31	0.73	0.84
14	A	297	284	113.57	2.36	0.74	0.85
15	A	218	208	14.39	3.51	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11264.5 cm^-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 10759.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/Def2TZVPP

A	B	C
1.14227	0.16215	0.14723

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.569	0.585	0.038
C2	0.824	0.109	-0.006
O3	-1.504	-0.447	-0.110
H4	-0.704	1.146	0.969
H5	-0.722	1.276	-0.790
H6	-1.404	-1.073	0.607
N7	1.904	-0.277	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4729	1.4008	1.0946	1.0892	1.9423	2.6192
C2	1.4729		2.3962	2.0880	2.0904	2.5959	1.1465
O3	1.4008	2.3962		2.0830	2.0107	0.9573	3.4133
H4	1.0946	2.0880	2.0830		1.7633	2.3546	3.1291
H5	1.0892	2.0904	2.0107	1.7633		2.8172	3.1484
H6	1.9423	2.5959	0.9573	2.3546	2.8172		3.4582
N7	2.6192	1.1465	3.4133	3.1291	3.1484	3.4582

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.477	C1	O3	H6	109.470
C2	C1	O3	112.966	C2	C1	H4	107.917
C2	C1	H5	108.420	O3	C1	H4	112.603
O3	C1	H5	107.043	H4	C1	H5	107.696

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.205
2	C	-0.268
3	O	-0.307
4	H	0.103
5	H	0.096
6	H	0.182
7	N	-0.010

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-2.552	1.177	1.295	3.095
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.921	1.230	-1.898
y	1.230	-20.605	-1.750
z	-1.898	-1.750	-21.834

Traceless
	x	y	z
x	-10.701	1.230	-1.898
y	1.230	6.272	-1.750
z	-1.898	-1.750	4.429

Polar
3z²-r²	8.858
x²-y²	-11.315
xy	1.230
xz	-1.898
yz	-1.750

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.019	-0.432	-0.032
y	-0.432	4.171	-0.072
z	-0.032	-0.072	3.676

<r²> (average value of r²) Å²

<r²>	78.348
(<r²>)^1/2	8.851

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HOCH2CN (cyanomethanol)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)